Geometry & MOs

Info

ID:	176533
PubChem CID:	76063215
Reduced:	OSN3C19H25 (1)
Stoich.:	ABC3D19E25 (1)
Weight, g/mol:	422.33961
ΔH_f, kcal/mol:	19.77
Dipole, Da:	10.06
IP(EA), eV:	-8.18(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-[2-(4,4-dimethyloctyl)-5-oxocyclopentyl]-2-hydroxy-3,3-dimethylhept-4-enoate

Drug info:

PubChemData

Smile

CC1=CC(=CC=C1)C=C2CCCC(C2(CN3C(=S)N=CN3)O)(C)C

DOS

IR

Vibrations